It was recalled that the (010) surface, which consisted of both oxygen-rich and

metal-rich sides, had previously been predicted to be the lowest-energy surface.

Density functional theory calculations were used here to examine the adsorption

and diffusion of atomic S, Se, As and H on the oxygen-rich and metal-rich (010)

surfaces. The S and Se shared similar bonding and diffusion mechanisms on the

metal-rich (010) surface, whereas As and H bonded in similar ways to the oxygenrich

surface. The S and Se had adsorption sites which involved Zn:Zn bridges

whereas As and H preferred to bind at sites involving O:O bridges on the surface.

On the other hand, H formed an hydroxyl-like bond with a length of 1.0Å. The Se

and S had small activation energy barriers to atomic diffusion from the lowestenergy

adsorption site to the nearest low-energy site. At about 800K, the results

predicted that Se and S would be approximately equal in diffusivity and far more

mobile on the surface than were H or As.

DFT Characterization of Adsorption and Diffusion Mechanisms of H, As, S, and Se

on the Zinc Orthotitanate (010) Surface. R.B.Rankin, S.Hao, D.S.Sholl,

J.K.Johnson: Surface Science, 2008, 602[10], 1877-82